5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile

C22H17FN6O2 — CID 157343965

IUPAC5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C22H17FN6O2/c1-28-21(12(7-24)8-26-28)15-6-19-17(29-11-25-27-22(15)29)4-2-14-16(23)3-5-18-20(14)13(9-30-18)10-31-19/h3,5-6,8,11,13H,2,4,9-10H2,1H3/t13-/m1/s1
InChIKeyBGSRDIMJEBWMEG-CYBMUJFWSA-N
MW416.42 g/mol
LogP2.79
Rot. Bonds1

About 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile

5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile (PubChem CID 157343965) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile
PubChem CID157343965
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2
InChIInChI=1S/C22H17FN6O2/c1-28-21(12(7-24)8-26-28)15-6-19-17(29-11-25-27-22(15)29)4-2-14-16(23)3-5-18-20(14)13(9-30-18)10-31-19/h3,5-6,8,11,13H,2,4,9-10H2,1H3/t13-/m1/s1
InChIKeyBGSRDIMJEBWMEG-CYBMUJFWSA-N
XLogP2.79
TPSA90.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile with MolForge

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Related Compounds

(15R)-21-fluoro-10-(4-methylpyrimidin-5-yl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 158051732
(15R)-21-fluoro-10-(5-fluoro-3-methyl-2-pyridinyl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;formic acid
CID 158040940
(15R)-21-fluoro-10-(4-methylimidazol-1-yl)-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 159229642
(15S)-21-fluoro-10-(3-fluoro-1-methylpyrazol-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155128524
2-[5-[(15S)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155286198
2-[5-[(15R)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
CID 155311537
(15R)-10-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-21-fluoro-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311979
(15R)-21-fluoro-10-(2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene;hydrochloride
CID 165101331
(15S)-21-fluoro-10-(2-methoxypyrimidin-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155286083
(15S)-21-fluoro-10-(2-methyl-5-oxo-1H-pyrazol-3-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286303
(15S)-21-fluoro-10-(5-fluoro-2-methyl-4-pyridinyl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene-3-carboxylic acid
CID 155286218
(15R)-21-fluoro-10-(4-methyl-1,3-oxazol-5-yl)-13,17-dioxa-3,5,7,8-tetrazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaene
CID 155311563

Frequently Asked Questions

What is the IUPAC name of 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile (CID 157343965) is 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile is Cn1ncc(C#N)c1-c1cc2c(n3cnnc13)CCc1c(F)ccc3c1[C@H](CO3)CO2.
What is the InChIKey of 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile?
The InChIKey is BGSRDIMJEBWMEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-28-21(12(7-24)8-26-28)15-6-19-17(29-11-25-27-22(15)29)4-2-14-16(23)3-5-18-20(14)13(9-30-18)10-31-19/h3,5-6,8,11,13H,2,4,9-10H2,1H3/t13-/m1/s1.
What are the key properties of 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile?
5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile has a molecular weight of 416.42 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(15R)-21-fluoro-13,17-dioxa-5,7,8-triazapentacyclo[13.6.1.04,12.05,9.018,22]docosa-1(21),4(12),6,8,10,18(22),19-heptaen-10-yl]-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 157343965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).